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accomodate sdf when init is interrupted #46

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accomodate sdf when init is interrupted
Feriolet Jan 12, 2025
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accomodate sdf when init is interrupted
Feriolet Jan 12, 2025
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2 changes: 1 addition & 1 deletion easydock/database.py
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Original file line number Diff line number Diff line change
Expand Up @@ -261,7 +261,7 @@ def init_db(db_fname: str, input_fname: str, ncpu: int, max_stereoisomers=1, pre
cur = conn.cursor()
mol_input = read_input.read_input(input_fname)

last_index = cur.execute('SELECT COUNT(smi_input) FROM mols WHERE (stereo_id = 0)').fetchone()[0]
last_index = cur.execute('SELECT COUNT(*) FROM mols WHERE (stereo_id = 0)').fetchone()[0]
if last_index:
from itertools import islice
mol_input = islice(mol_input, last_index, None)
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